QQ客服 官方微博 反馈留言

	Stable calcium adsorbates on carbon nanostructures: Applications for high-capacity hydrogen storage
	Yang, Xiaobao ; Zhang, R. Q. ; Ni, Jun
	2010-10-12 ; 2010-10-12
关键词	adsorbed layers binding energy calcium carbon nanotubes density functional theory graphene hydrogen storage monolayers INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET AB-INITIO NANOTUBES ADSORPTION FULLERENE PRESSURE METALS Physics, Condensed Matter
中文摘要	We have investigated the stability of calcium adsorbates on carbon nanotubes and defective graphene using first-principles calculations. For ultranarrow carbon nanotubes, we find that the effect of chirality is more important to the adsorption as compared to the diameter (D). The binding energy for a calcium atom absorbed on the (5,0) tube is about 1.4 eV higher than that on the (3,3) tube. We also find that calcium atoms on the octagon defect of graphene are also stable. The binding energies of calcium adsorbates on narrow tubes (3.2 A < D < 5.6 A) and defective graphene are high, which indicates that the calcium monolayer should be stable without clustering. The results show that every calcium atom can uptake four to five H-2 and the hydrogen storage can reach 9 wt %.
语种	英语 ; 英语
出版者	AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81653]
专题	清华大学
推荐引用方式 GB/T 7714	Yang, Xiaobao,Zhang, R. Q.,Ni, Jun. Stable calcium adsorbates on carbon nanostructures: Applications for high-capacity hydrogen storage[J],2010, 2010.
APA	Yang, Xiaobao,Zhang, R. Q.,&Ni, Jun.(2010).Stable calcium adsorbates on carbon nanostructures: Applications for high-capacity hydrogen storage..
MLA	Yang, Xiaobao,et al."Stable calcium adsorbates on carbon nanostructures: Applications for high-capacity hydrogen storage".(2010).

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。